material

GeSe

ID:

mp-700

DOI:

10.17188/1285568


Tags: Germanium selenide (1/1) Germanium(II) selenide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.221 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
5.12 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.899 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Si (mp-149) <1 1 0> <0 0 1> 0.003 211.7
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.004 211.7
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.004 211.7
Si (mp-149) <1 1 1> <0 1 0> 0.005 259.3
CeO2 (mp-20194) <1 1 1> <0 1 0> 0.006 259.3
CdS (mp-672) <1 0 0> <1 0 0> 0.007 202.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.010 152.1
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.013 216.0
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.014 214.7
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.015 229.4
Au (mp-81) <1 1 1> <0 0 1> 0.015 211.7
KCl (mp-23193) <1 1 1> <1 0 1> 0.015 214.7
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.017 133.2
Ag (mp-124) <1 1 1> <0 0 1> 0.018 211.7
InP (mp-20351) <1 1 0> <1 1 0> 0.019 199.8
GaAs (mp-2534) <1 1 1> <0 0 1> 0.019 229.4
CdS (mp-672) <0 0 1> <0 1 0> 0.021 216.0
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.025 86.4
AlN (mp-661) <0 0 1> <0 0 1> 0.026 211.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.027 211.7
BN (mp-984) <0 0 1> <1 0 0> 0.029 202.8
Si (mp-149) <1 0 0> <0 0 1> 0.029 211.7
Fe2O3 (mp-24972) <1 0 1> <0 0 1> 0.030 300.0
GaP (mp-2490) <1 1 1> <0 1 0> 0.030 259.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.031 264.7
Ge (mp-32) <1 0 0> <0 0 1> 0.032 264.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.032 211.7
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.033 211.7
CsI (mp-614603) <1 1 1> <0 1 0> 0.033 216.0
Mg (mp-153) <1 0 1> <1 1 0> 0.033 133.2
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.034 214.7
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.035 304.2
Ge (mp-32) <1 1 1> <0 0 1> 0.036 229.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.039 211.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.040 253.5
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.041 129.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.046 264.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.047 202.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.049 211.7
LiF (mp-1138) <1 1 0> <0 1 0> 0.050 259.3
CaF2 (mp-2741) <1 1 1> <0 1 0> 0.050 259.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.051 141.2
AlN (mp-661) <1 0 0> <0 0 1> 0.055 158.8
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.055 335.2
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.057 335.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.060 199.8
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.060 216.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.061 264.7
ZnO (mp-2133) <1 0 0> <0 1 1> 0.062 326.7
NaCl (mp-22862) <1 1 0> <0 0 1> 0.062 317.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
26 8 29 0 0 0
8 31 4 0 0 0
29 4 78 0 0 0
0 0 0 10 0 0
0 0 0 0 30 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
72.1 -16.2 -25.9 0 0 0
-16.2 36.4 4.2 0 0 0
-25.9 4.2 22.3 0 0 0
0 0 0 98.3 0 0
0 0 0 0 32.8 0
0 0 0 0 0 75.3
Shear Modulus GV
17 GPa
Bulk Modulus KV
24 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
18 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
2.66
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Ge_d Se
Final Energy/Atom
-4.2769 eV
Corrected Energy
-34.2149 eV
-34.2149 eV = -34.2149 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 25831
  • 41738
  • 637863
  • 17006
  • 637866
  • 23953
  • 637852
  • 637853
  • 637854

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)